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Compound Detail

CHEMBL3234397

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CCCc1c(Cl)c(OC)cc2c1Oc1c(Cl)c(O)c(Cl)c(CCC)c1C(=O)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3234397
Phase Preclinical
Structure Type MOL
InChI Key WJAVVCUQFJTSCE-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

445.7
MW (Da)
6.59
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H19Cl3O5
MW 445.73
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.49

Activity Summary

IC50 13 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus epidermidis
CHEMBL353
 IC50 5.7 5.5 2000.0 3
Staphylococcus aureus
CHEMBL352
 IC50 5.4 5.28 4000.0 5
Enterococcus faecium
CHEMBL357
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus epidermidis IC50 = 2000.0 nM 5.7 Antibacterial activity against methicillin-resistant Staphylococcus epidermidis ... 24571273
Staphylococcus aureus IC50 = 4000.0 nM 5.4 Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... 24571273
Staphylococcus aureus IC50 = 4000.0 nM 5.4 Antibacterial activity against methicillin-sensitive Staphylococcus aureus 15 af... 24571273
Staphylococcus aureus IC50 = 4000.0 nM 5.4 Antibacterial activity against methicillin-sensitive Staphylococcus aureus 12-28... 24571273
Staphylococcus epidermidis IC50 = 4000.0 nM 5.4 Antibacterial activity against methicillin-sensitive Staphylococcus epidermidis ... 24571273
Staphylococcus epidermidis IC50 = 4000.0 nM 5.4 Antibacterial activity against methicillin-sensitive Staphylococcus epidermidis ... 24571273
Staphylococcus aureus IC50 = 8000.0 nM 5.1 Antibacterial activity against methicillin-sensitive Staphylococcus aureus ATCC ... 24571273
Staphylococcus aureus IC50 = 8000.0 nM 5.1 Antibacterial activity against methicillin-resistant Staphylococcus aureus 12-33... 24571273
Enterococcus faecium IC50 = 16000.0 nM 4.8 Antibacterial activity against vancomycin-resistant Enterococcus faecium 12-1 af... 24571273

Literature References

PubMed DOI Target Context # Activities
36563017 10.1021/acs.jnatprod.2c00900 Staphylococcus aureus 12
24571273 10.1021/np5000457 Staphylococcus aureus 7
24571273 10.1021/np5000457 Escherichia coli 5
24571273 10.1021/np5000457 Klebsiella pneumoniae 5
24571273 10.1021/np5000457 Enterococcus faecalis 4
24571273 10.1021/np5000457 Staphylococcus epidermidis 3
24571273 10.1021/np5000457 Enterococcus faecium 3
36563017 10.1021/acs.jnatprod.2c00900 Enterococcus faecium 3
36563017 10.1021/acs.jnatprod.2c00900 Enterococcus faecalis 2
24571273 10.1021/np5000457 Bacillus thuringiensis 1
24571273 10.1021/np5000457 Bacillus subtilis 1
36563017 10.1021/acs.jnatprod.2c00900 Micrococcus luteus 1
36563017 10.1021/acs.jnatprod.2c00900 Staphylococcus simulans 1
36563017 10.1021/acs.jnatprod.2c00900 Bacillus subtilis 1
36563017 10.1021/acs.jnatprod.2c00900 Enterococcus gallinarum 1

Data from ChEMBL 36 via Core Engine